Indinavir (CED0003319)

Record Information
Version1.0
Creation Date2016-05-25 18:19:10 UTC
Update Date2026-08-22 11:55:59 UTC
SynCED IDCED0003319
Secondary Accession Numbers
  • CHEM022073
Identification
Common NameIndinavir
ClassSmall Molecule
Description
Indinavir is an organic compound with the chemical formula C36H47N5O4. Indinavir belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 613.79 g/mol, Indinavir is a heavy molecule. This compound acts as an inhibitor of the Pol polyprotein and the Gag-Pol polyprotein (gag-pol). It is found in or released from two recorded sources: electrical and electronic equipment antennas, as well as healthcare, pharmaceuticals, and veterinary products specifically used as antivirals. The recorded route of exposure for Indinavir is oral.
Contaminant Type
  • Human Neurotoxin
Chemical Structure
Synonyms
ValueSource
(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-pentonamideChEBI
Compound JHMDB
Indinavir sulfateHMDB
Indinavir sulphateHMDB
Sulfate, indinavirHMDB
CrixivanHMDB
Indinavir, sulfate (1:1)HMDB
Chemical FormulaC36H47N5O4
Average Molecular Mass613.790 g/mol
Monoisotopic Mass613.363 g/mol
CAS Registry Number150378-17-9
IUPAC Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Traditional Nameindinavir
SMILESCC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
InChI IdentifierInChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
InChI KeyCBVCZFGXHXORBI-PXQQMZJSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Indane
  • Piperazine-2-carboxamide
  • N-alkylpiperazine
  • Aralkylamine
  • Monocyclic benzene moiety
  • 1,4-diazinane
  • Fatty amide
  • N-acyl-amine
  • Piperazine
  • Pyridine
  • Benzenoid
  • Fatty acyl
  • Heteroaromatic compound
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Carboxamide group
  • Tertiary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Amine
  • Organic oxide
  • Carbonyl group
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.048 g/LALOGPS
logP3.26ALOGPS
logP2.81ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.19ChemAxon
pKa (Strongest Basic)7.37ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.03 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity175.89 m³·mol⁻¹ChemAxon
Polarizability68.63 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-03di-1211090000-aee08bb3c9ef87a0acf4Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-000i-3211092000-36b8e404b5cfe0ac046bNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00kf-5900000000-0ccde61bfe633bf9451aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-9300000000-b8a90d62e5fed6f010abNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-9200000000-27e0f7f91790fbd4fba9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004l-3950000000-0da0cd39287fa3f11e46Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014l-8900000000-2222fc0b57bf628a03cfNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0000109000-58ad472b2914d6e755baNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-9200000000-ce36907c20d23c96c415Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014l-9600000000-81e67c4b27f0ec9d70f7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0213900000-a6efc60b906ca1c12d1fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-9410100000-c905e03c6f9b929c5f7bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0000109000-1232ce30958e8ec76485Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0011739000-d99e4e3b567e9ebd21d1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004l-3950000000-e8ddc2d6e01d42b3005aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0000219000-d790b02b06a38e0bd502Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0290200000-a45f58b59fdb09039264Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00kf-5900000000-a2901f5541de67cf346dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0000191000-769ef981dca95f303b4dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0201790000-70d717f0a93dda0c5722Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000j-1809500000-38c1220bd9037cd11991Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1010169000-5221ba3b3cbe578efdfdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-024l-5150292000-e6d8250795737b1ed8d2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9311000000-e977c5c7c05bce6c0fb1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0200369000-adb46447701b0d6d8f7dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01qd-4915685000-bd025d6d8af5c6bee041Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00l7-7924730000-19dfda4e7fb3754674ceNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0010129000-a2cb65ac9299db3e8761Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dl-2239473000-7537f325b5e9538052bbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000f-4927100000-ba73ffb8568763f8cd5dNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
673.0 Log mg/kg [380:1200]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000351Antivirals?Antivirals are synthetic chemicals designed to inhibit the replication of viruses and are widely used in the treatment of viral infections in humans and animals.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentPubChem
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.Textiles, leather & furnishingsPubChem
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospacePubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
2 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePol polyproteinQ72874Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.559
Applicability Domain
0.987
Statistical Significance
1.60e-04
Supporting Reference Compounds
54
E-value
1.24559
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.559
Applicability Domain
0.987
Statistical Significance
0.002
Supporting Reference Compounds
1538
E-value
15.2584
Click to view 3D structureProteaseQ9YQ12Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.459
Applicability Domain
0.987
Statistical Significance
0.0012
Supporting Reference Compounds
31
E-value
9.03051
Click to view 3D structureHuman rhinovirus A proteaseQ4U254Human rhinovirus sp.Predicted (SEA)
Prediction Confidence Score
0.417
Applicability Domain
0.987
Statistical Significance
5.30e-04
Supporting Reference Compounds
37
E-value
4.12601
Substance-K receptor structureClick to view 3D structureSubstance-K receptorP21452HumansPredicted (SEA)
Prediction Confidence Score
0.391
Applicability Domain
0.987
Statistical Significance
0.0045
Supporting Reference Compounds
118
E-value
35.4214
Click to view 3D structureThromboxane-A synthaseP24557HumansPredicted (SEA)
Prediction Confidence Score
0.384
Applicability Domain
0.987
Statistical Significance
3.20e-04
Supporting Reference Compounds
66
E-value
2.49118
Click to view 3D structureMultidrug and toxin extrusion protein 1Q96FL8HumansPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.987
Statistical Significance
3.00e-05
Supporting Reference Compounds
35
E-value
0.233548
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.478
Statistical Significance
0.043
Supporting Reference Compounds
1130
E-value
335.141
Click to view 3D structureMultidrug and toxin extrusion protein 2Q86VL8HumansPredicted (SEA)
Prediction Confidence Score
0.334
Applicability Domain
0.987
Statistical Significance
1.00e-04
Supporting Reference Compounds
14
E-value
0.778492
Plasmepsin III structureClick to view 3D structurePlasmepsin IIIQ9Y006Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.325
Applicability Domain
0.325
Statistical Significance
6.60e-04
Supporting Reference Compounds
1
E-value
5.13805
Cathepsin D structureClick to view 3D structureCathepsin DP07339HumansPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.375
Statistical Significance
0.0125
Supporting Reference Compounds
81
E-value
97.6229
Plasmepsin II structureClick to view 3D structurePlasmepsin IIP46925Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.375
Statistical Significance
0.0016
Supporting Reference Compounds
27
E-value
12.2223
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.461
Statistical Significance
0.1709
Supporting Reference Compounds
1245
E-value
1330.68
Aspartic protease PM4 structureClick to view 3D structureAspartic protease PM4O60989Plasmodium vivaxPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.282 Low confidence
Statistical Significance
6.50e-04
Supporting Reference Compounds
3
E-value
5.0602
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.376
Statistical Significance
0.0652
Supporting Reference Compounds
258
E-value
507.266
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.376
Statistical Significance
0.0834
Supporting Reference Compounds
292
E-value
649.107
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.376
Statistical Significance
0.0941
Supporting Reference Compounds
400
E-value
732.795
Peptidyl-prolyl cis-trans isomerase structureClick to view 3D structurePeptidyl-prolyl cis-trans isomeraseQ63J95Burkholderia pseudomallei (strain K96243)Predicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.268 Low confidence
Statistical Significance
0.0052
Supporting Reference Compounds
1
E-value
40.248
Macrophage infectivity potentiator structureClick to view 3D structureMacrophage infectivity potentiatorQ09734Trypanosoma cruziPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.268 Low confidence
Statistical Significance
0.0052
Supporting Reference Compounds
1
E-value
40.248
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.376
Statistical Significance
0.0601
Supporting Reference Compounds
176
E-value
468.03
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.303
Statistical Significance
0.1582
Supporting Reference Compounds
527
E-value
1231.42
Gamma-secretase subunit PEN-2 structureClick to view 3D structureGamma-secretase subunit PEN-2Q9NZ42HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.257 Low confidence
Statistical Significance
0.0153
Supporting Reference Compounds
1
E-value
119.109
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.303
Statistical Significance
0.1401
Supporting Reference Compounds
427
E-value
1090.98
Click to view 3D structureNeprilysinP07861Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0337
Supporting Reference Compounds
38
E-value
262.43
Plasmepsin I structureClick to view 3D structurePlasmepsin IP39898Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.375
Statistical Significance
0.0031
Supporting Reference Compounds
11
E-value
24.3668
Concentrations
Not Available
External Links
DrugBank IDDB00224
HMDB IDHMDB0014369
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDMK1
Wikipedia LinkIndinavir
Chemspider ID4515036
ChEBI ID44032
PubChem Compound ID5362440
Kegg Compound IDC07051
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available